# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.079688191413879*${_u_distance} variable latticeconst_converted equal 5.079688191413879*1 lattice bcc ${latticeconst_converted} lattice bcc 5.07968819141388 Lattice spacing in x,y,z = 5.07969 5.07969 5.07969 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (50.7969 50.7969 50.7969) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000295162 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ba mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 131072.373510382 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(1*1*${_u_distance}) variable V0_metal equal 131072.373510382/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 131072.373510382*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 131072.373510382 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 15.4338 ghost atom cutoff = 15.4338 binsize = 7.7169, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.4338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3148.0659 -3148.0659 -3234.1489 -3234.1489 333.15 333.15 131072.37 131072.37 701.49836 701.49836 1000 -3045.8091 -3045.8091 -3133.1191 -3133.1191 337.89867 337.89867 135358.64 135358.64 239.21664 239.21664 Loop time of 19.5234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.425 ns/day, 5.423 hours/ns, 51.221 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.158 | 19.158 | 19.158 | 0.0 | 98.13 Neigh | 0.14582 | 0.14582 | 0.14582 | 0.0 | 0.75 Comm | 0.058652 | 0.058652 | 0.058652 | 0.0 | 0.30 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.66 Other | | 0.03225 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461182 ave 461182 max 461182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461182 Ave neighs/atom = 230.591 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3045.8091 -3045.8091 -3133.1191 -3133.1191 337.89867 337.89867 135358.64 135358.64 239.21664 239.21664 2000 -3056.2013 -3056.2013 -3143.1382 -3143.1382 336.45475 336.45475 135284.63 135284.63 85.016139 85.016139 Loop time of 14.6449 on 1 procs for 1000 steps with 2000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.283 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.358 | 14.358 | 14.358 | 0.0 | 98.04 Neigh | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.81 Comm | 0.077342 | 0.077342 | 0.077342 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.078685 | 0.078685 | 0.078685 | 0.0 | 0.54 Other | | 0.01199 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6221 ave 6221 max 6221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461818 ave 461818 max 461818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461818 Ave neighs/atom = 230.909 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3056.2013 -3056.2013 -3143.1382 -3143.1382 336.45475 336.45475 135284.63 135284.63 85.016139 85.016139 3000 -3056.8245 -3056.8245 -3143.5874 -3143.5874 335.78126 335.78126 135259.35 135259.35 85.452031 85.452031 Loop time of 15.0607 on 1 procs for 1000 steps with 2000 atoms Performance: 5.737 ns/day, 4.184 hours/ns, 66.398 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.788 | 14.788 | 14.788 | 0.0 | 98.19 Neigh | 0.085565 | 0.085565 | 0.085565 | 0.0 | 0.57 Comm | 0.056818 | 0.056818 | 0.056818 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.79 Other | | 0.01196 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6221 ave 6221 max 6221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461342 ave 461342 max 461342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461342 Ave neighs/atom = 230.671 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3056.8245 -3056.8245 -3143.5874 -3143.5874 335.78126 335.78126 135259.35 135259.35 85.452031 85.452031 4000 -3055.9397 -3055.9397 -3142.9756 -3142.9756 336.83792 336.83792 135242.88 135242.88 99.776509 99.776509 Loop time of 15.8667 on 1 procs for 1000 steps with 2000 atoms Performance: 5.445 ns/day, 4.407 hours/ns, 63.025 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 97.92 Neigh | 0.1019 | 0.1019 | 0.1019 | 0.0 | 0.64 Comm | 0.097343 | 0.097343 | 0.097343 | 0.0 | 0.61 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.11844 | 0.11844 | 0.11844 | 0.0 | 0.75 Other | | 0.01193 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6290 ave 6290 max 6290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462374 ave 462374 max 462374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462374 Ave neighs/atom = 231.187 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3055.9397 -3055.9397 -3142.9756 -3142.9756 336.83792 336.83792 135242.88 135242.88 99.776509 99.776509 5000 -3055.9925 -3055.9925 -3144.8317 -3144.8317 343.81681 343.81681 135071.02 135071.02 182.51198 182.51198 Loop time of 16.4933 on 1 procs for 1000 steps with 2000 atoms Performance: 5.238 ns/day, 4.581 hours/ns, 60.631 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.205 | 16.205 | 16.205 | 0.0 | 98.25 Neigh | 0.080256 | 0.080256 | 0.080256 | 0.0 | 0.49 Comm | 0.057204 | 0.057204 | 0.057204 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13873 | 0.13873 | 0.13873 | 0.0 | 0.84 Other | | 0.01186 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6204 ave 6204 max 6204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462348 ave 462348 max 462348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462348 Ave neighs/atom = 231.174 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 340.790021860955, Press = -2.80647323194372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3055.9925 -3055.9925 -3144.8317 -3144.8317 343.81681 343.81681 135071.02 135071.02 182.51198 182.51198 6000 -3056.9986 -3056.9986 -3144.2902 -3144.2902 337.82781 337.82781 134928.31 134928.31 269.73934 269.73934 Loop time of 16.6313 on 1 procs for 1000 steps with 2000 atoms Performance: 5.195 ns/day, 4.620 hours/ns, 60.128 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.343 | 16.343 | 16.343 | 0.0 | 98.27 Neigh | 0.076141 | 0.076141 | 0.076141 | 0.0 | 0.46 Comm | 0.077658 | 0.077658 | 0.077658 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.61 Other | | 0.0322 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462712 ave 462712 max 462712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462712 Ave neighs/atom = 231.356 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.119192280479, Press = -0.227495297810328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3056.9986 -3056.9986 -3144.2902 -3144.2902 337.82781 337.82781 134928.31 134928.31 269.73934 269.73934 7000 -3057.9786 -3057.9786 -3143.0621 -3143.0621 329.28201 329.28201 135014.86 135014.86 222.41082 222.41082 Loop time of 16.1891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.337 ns/day, 4.497 hours/ns, 61.770 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.842 | 15.842 | 15.842 | 0.0 | 97.86 Neigh | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.96 Comm | 0.03765 | 0.03765 | 0.03765 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082047 | 0.082047 | 0.082047 | 0.0 | 0.51 Other | | 0.0722 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465994 ave 465994 max 465994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465994 Ave neighs/atom = 232.997 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.31396932629, Press = 1.19862523958768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3057.9786 -3057.9786 -3143.0621 -3143.0621 329.28201 329.28201 135014.86 135014.86 222.41082 222.41082 8000 -3057.0461 -3057.0461 -3143.634 -3143.634 335.10427 335.10427 135016.79 135016.79 233.4348 233.4348 Loop time of 16.6658 on 1 procs for 1000 steps with 2000 atoms Performance: 5.184 ns/day, 4.629 hours/ns, 60.003 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 97.77 Neigh | 0.13986 | 0.13986 | 0.13986 | 0.0 | 0.84 Comm | 0.057671 | 0.057671 | 0.057671 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.98 Other | | 0.01202 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198 ave 6198 max 6198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461864 ave 461864 max 461864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461864 Ave neighs/atom = 230.932 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.134610837961, Press = 2.06047184394577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3057.0461 -3057.0461 -3143.634 -3143.634 335.10427 335.10427 135016.79 135016.79 233.4348 233.4348 9000 -3057.3041 -3057.3041 -3144.5046 -3144.5046 337.47491 337.47491 135084.95 135084.95 160.57844 160.57844 Loop time of 16.9497 on 1 procs for 1000 steps with 2000 atoms Performance: 5.097 ns/day, 4.708 hours/ns, 58.998 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.631 | 16.631 | 16.631 | 0.0 | 98.12 Neigh | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.75 Comm | 0.057374 | 0.057374 | 0.057374 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.72 Other | | 0.01192 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465700 ave 465700 max 465700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465700 Ave neighs/atom = 232.85 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.117742536959, Press = 1.78879786581166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3057.3041 -3057.3041 -3144.5046 -3144.5046 337.47491 337.47491 135084.95 135084.95 160.57844 160.57844 10000 -3058.2893 -3058.2893 -3145.512 -3145.512 337.56103 337.56103 135215.7 135215.7 67.040036 67.040036 Loop time of 16.33 on 1 procs for 1000 steps with 2000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.237 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.06 | 16.06 | 16.06 | 0.0 | 98.35 Neigh | 0.098271 | 0.098271 | 0.098271 | 0.0 | 0.60 Comm | 0.057362 | 0.057362 | 0.057362 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10234 | 0.10234 | 0.10234 | 0.0 | 0.63 Other | | 0.01208 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6295 ave 6295 max 6295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465736 ave 465736 max 465736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465736 Ave neighs/atom = 232.868 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.274318834702, Press = 1.21810737400515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3058.2893 -3058.2893 -3145.512 -3145.512 337.56103 337.56103 135215.7 135215.7 67.040036 67.040036 11000 -3059.081 -3059.081 -3144.4697 -3144.4697 330.46319 330.46319 135079.1 135079.1 151.44336 151.44336 Loop time of 18.5573 on 1 procs for 1000 steps with 2000 atoms Performance: 4.656 ns/day, 5.155 hours/ns, 53.887 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.161 | 18.161 | 18.161 | 0.0 | 97.87 Neigh | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.88 Comm | 0.057773 | 0.057773 | 0.057773 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14267 | 0.14267 | 0.14267 | 0.0 | 0.77 Other | | 0.03216 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6229 ave 6229 max 6229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466404 ave 466404 max 466404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466404 Ave neighs/atom = 233.202 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.535443868777, Press = 0.880279955125059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3059.081 -3059.081 -3144.4697 -3144.4697 330.46319 330.46319 135079.1 135079.1 151.44336 151.44336 12000 -3058.2591 -3058.2591 -3145.1844 -3145.1844 336.40958 336.40958 135044.77 135044.77 167.34409 167.34409 Loop time of 16.7801 on 1 procs for 1000 steps with 2000 atoms Performance: 5.149 ns/day, 4.661 hours/ns, 59.594 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.361 | 16.361 | 16.361 | 0.0 | 97.50 Neigh | 0.13707 | 0.13707 | 0.13707 | 0.0 | 0.82 Comm | 0.05748 | 0.05748 | 0.05748 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19286 | 0.19286 | 0.19286 | 0.0 | 1.15 Other | | 0.03212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6269 ave 6269 max 6269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465112 ave 465112 max 465112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465112 Ave neighs/atom = 232.556 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709725263665, Press = 0.998218894487341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3058.2591 -3058.2591 -3145.1844 -3145.1844 336.40958 336.40958 135044.77 135044.77 167.34409 167.34409 13000 -3057.0371 -3057.0371 -3147.8248 -3147.8248 351.35777 351.35777 134849.72 134849.72 283.43876 283.43876 Loop time of 13.5277 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.922 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.182 | 13.182 | 13.182 | 0.0 | 97.44 Neigh | 0.083049 | 0.083049 | 0.083049 | 0.0 | 0.61 Comm | 0.057872 | 0.057872 | 0.057872 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19279 | 0.19279 | 0.19279 | 0.0 | 1.43 Other | | 0.01211 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6333 ave 6333 max 6333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464590 ave 464590 max 464590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464590 Ave neighs/atom = 232.295 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.704707670022, Press = 0.974160867949669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3057.0371 -3057.0371 -3147.8248 -3147.8248 351.35777 351.35777 134849.72 134849.72 283.43876 283.43876 14000 -3057.2357 -3057.2357 -3143.4133 -3143.4133 333.51606 333.51606 134814.53 134814.53 348.30545 348.30545 Loop time of 13.9668 on 1 procs for 1000 steps with 2000 atoms Performance: 6.186 ns/day, 3.880 hours/ns, 71.599 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.677 | 13.677 | 13.677 | 0.0 | 97.92 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.85 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.87 Other | | 0.0121 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299 ave 6299 max 6299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468548 ave 468548 max 468548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468548 Ave neighs/atom = 234.274 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752466372328, Press = 1.0093179899559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3057.2357 -3057.2357 -3143.4133 -3143.4133 333.51606 333.51606 134814.53 134814.53 348.30545 348.30545 15000 -3055.9663 -3055.9663 -3142.7522 -3142.7522 335.87023 335.87023 134929.57 134929.57 271.56218 271.56218 Loop time of 16.0555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.381 ns/day, 4.460 hours/ns, 62.284 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.789 | 15.789 | 15.789 | 0.0 | 98.34 Neigh | 0.084392 | 0.084392 | 0.084392 | 0.0 | 0.53 Comm | 0.057434 | 0.057434 | 0.057434 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.70 Other | | 0.01227 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6159 ave 6159 max 6159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463554 ave 463554 max 463554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463554 Ave neighs/atom = 231.777 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799563094067, Press = 1.00891256559655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3055.9663 -3055.9663 -3142.7522 -3142.7522 335.87023 335.87023 134929.57 134929.57 271.56218 271.56218 16000 -3055.9736 -3055.9736 -3144.8605 -3144.8605 344.00143 344.00143 135192.54 135192.54 86.78914 86.78914 Loop time of 12.3932 on 1 procs for 1000 steps with 2000 atoms Performance: 6.972 ns/day, 3.443 hours/ns, 80.690 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.155 | 12.155 | 12.155 | 0.0 | 98.08 Neigh | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.85 Comm | 0.037572 | 0.037572 | 0.037572 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082566 | 0.082566 | 0.082566 | 0.0 | 0.67 Other | | 0.01224 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464730 ave 464730 max 464730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464730 Ave neighs/atom = 232.365 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803349109753, Press = 0.906118183715011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3055.9736 -3055.9736 -3144.8605 -3144.8605 344.00143 344.00143 135192.54 135192.54 86.78914 86.78914 17000 -3059.8443 -3059.8443 -3146.8133 -3146.8133 336.57891 336.57891 135159.95 135159.95 75.141026 75.141026 Loop time of 12.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.081 ns/day, 3.389 hours/ns, 81.953 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.984 | 11.984 | 11.984 | 0.0 | 98.21 Neigh | 0.066041 | 0.066041 | 0.066041 | 0.0 | 0.54 Comm | 0.037671 | 0.037671 | 0.037671 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10264 | 0.10264 | 0.10264 | 0.0 | 0.84 Other | | 0.01217 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6290 ave 6290 max 6290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466690 ave 466690 max 466690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466690 Ave neighs/atom = 233.345 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.711000385529, Press = 1.01706820482649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3059.8443 -3059.8443 -3146.8133 -3146.8133 336.57891 336.57891 135159.95 135159.95 75.141026 75.141026 18000 -3058.0459 -3058.0459 -3146.9498 -3146.9498 344.06744 344.06744 135059.99 135059.99 144.13235 144.13235 Loop time of 13.8422 on 1 procs for 1000 steps with 2000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.243 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.627 | 13.627 | 13.627 | 0.0 | 98.45 Neigh | 0.064239 | 0.064239 | 0.064239 | 0.0 | 0.46 Comm | 0.037143 | 0.037143 | 0.037143 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.73 Other | | 0.01213 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6266 ave 6266 max 6266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466234 ave 466234 max 466234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466234 Ave neighs/atom = 233.117 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819423863878, Press = 0.945893253816276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3058.0459 -3058.0459 -3146.9498 -3146.9498 344.06744 344.06744 135059.99 135059.99 144.13235 144.13235 19000 -3057.2868 -3057.2868 -3145.5377 -3145.5377 341.54002 341.54002 135089.37 135089.37 140.2344 140.2344 Loop time of 13.415 on 1 procs for 1000 steps with 2000 atoms Performance: 6.441 ns/day, 3.726 hours/ns, 74.543 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.159 | 13.159 | 13.159 | 0.0 | 98.09 Neigh | 0.063295 | 0.063295 | 0.063295 | 0.0 | 0.47 Comm | 0.057422 | 0.057422 | 0.057422 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.91 Other | | 0.01223 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330 ave 6330 max 6330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467560 ave 467560 max 467560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467560 Ave neighs/atom = 233.78 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.009494578075, Press = 0.85512810364991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3057.2868 -3057.2868 -3145.5377 -3145.5377 341.54002 341.54002 135089.37 135089.37 140.2344 140.2344 20000 -3058.3184 -3058.3184 -3146.3375 -3146.3375 340.64298 340.64298 134835.77 134835.77 279.89615 279.89615 Loop time of 12.8555 on 1 procs for 1000 steps with 2000 atoms Performance: 6.721 ns/day, 3.571 hours/ns, 77.788 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.613 | 12.613 | 12.613 | 0.0 | 98.11 Neigh | 0.089323 | 0.089323 | 0.089323 | 0.0 | 0.69 Comm | 0.038068 | 0.038068 | 0.038068 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10312 | 0.10312 | 0.10312 | 0.0 | 0.80 Other | | 0.01231 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6323 ave 6323 max 6323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466856 ave 466856 max 466856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466856 Ave neighs/atom = 233.428 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890127860205, Press = 0.747754920903369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3058.3184 -3058.3184 -3146.3375 -3146.3375 340.64298 340.64298 134835.77 134835.77 279.89615 279.89615 21000 -3055.6129 -3055.6129 -3142.9705 -3142.9705 338.08304 338.08304 134862.49 134862.49 336.85825 336.85825 Loop time of 13.758 on 1 procs for 1000 steps with 2000 atoms Performance: 6.280 ns/day, 3.822 hours/ns, 72.685 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.495 | 13.495 | 13.495 | 0.0 | 98.09 Neigh | 0.068429 | 0.068429 | 0.068429 | 0.0 | 0.50 Comm | 0.077878 | 0.077878 | 0.077878 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084034 | 0.084034 | 0.084034 | 0.0 | 0.61 Other | | 0.03233 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6228 ave 6228 max 6228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466104 ave 466104 max 466104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466104 Ave neighs/atom = 233.052 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801433156126, Press = 1.21945337358834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3055.6129 -3055.6129 -3142.9705 -3142.9705 338.08304 338.08304 134862.49 134862.49 336.85825 336.85825 22000 -3060.3816 -3060.3816 -3145.2686 -3145.2686 328.52172 328.52172 135004.66 135004.66 181.75081 181.75081 Loop time of 11.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.461 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.763 | 11.763 | 11.763 | 0.0 | 98.17 Neigh | 0.088078 | 0.088078 | 0.088078 | 0.0 | 0.74 Comm | 0.037078 | 0.037078 | 0.037078 | 0.0 | 0.31 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.081714 | 0.081714 | 0.081714 | 0.0 | 0.68 Other | | 0.01202 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466242 ave 466242 max 466242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466242 Ave neighs/atom = 233.121 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857569733849, Press = 0.853398142222242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3060.3816 -3060.3816 -3145.2686 -3145.2686 328.52172 328.52172 135004.66 135004.66 181.75081 181.75081 23000 -3058.615 -3058.615 -3146.6591 -3146.6591 340.73971 340.73971 135259.55 135259.55 32.537126 32.537126 Loop time of 13.2497 on 1 procs for 1000 steps with 2000 atoms Performance: 6.521 ns/day, 3.680 hours/ns, 75.474 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.954 | 12.954 | 12.954 | 0.0 | 97.77 Neigh | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.76 Comm | 0.037547 | 0.037547 | 0.037547 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14518 | 0.14518 | 0.14518 | 0.0 | 1.10 Other | | 0.01213 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465956 ave 465956 max 465956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465956 Ave neighs/atom = 232.978 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819568121772, Press = 0.758343517930737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3058.615 -3058.615 -3146.6591 -3146.6591 340.73971 340.73971 135259.55 135259.55 32.537126 32.537126 24000 -3054.9657 -3054.9657 -3141.6264 -3141.6264 335.38584 335.38584 135364.11 135364.11 48.166191 48.166191 Loop time of 12.2917 on 1 procs for 1000 steps with 2000 atoms Performance: 7.029 ns/day, 3.414 hours/ns, 81.356 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.072 | 12.072 | 12.072 | 0.0 | 98.21 Neigh | 0.069604 | 0.069604 | 0.069604 | 0.0 | 0.57 Comm | 0.056924 | 0.056924 | 0.056924 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081234 | 0.081234 | 0.081234 | 0.0 | 0.66 Other | | 0.01184 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182 ave 6182 max 6182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465908 ave 465908 max 465908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465908 Ave neighs/atom = 232.954 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889286335847, Press = 0.884925413283429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3054.9657 -3054.9657 -3141.6264 -3141.6264 335.38584 335.38584 135364.11 135364.11 48.166191 48.166191 25000 -3058.2496 -3058.2496 -3144.0694 -3144.0694 332.13131 332.13131 135242.55 135242.55 54.88269 54.88269 Loop time of 13.8227 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.840 hours/ns, 72.345 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.554 | 13.554 | 13.554 | 0.0 | 98.06 Neigh | 0.096295 | 0.096295 | 0.096295 | 0.0 | 0.70 Comm | 0.057452 | 0.057452 | 0.057452 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.74 Other | | 0.01225 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6360 ave 6360 max 6360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466400 ave 466400 max 466400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466400 Ave neighs/atom = 233.2 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.012180102719, Press = 0.629296930533121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3058.2496 -3058.2496 -3144.0694 -3144.0694 332.13131 332.13131 135242.55 135242.55 54.88269 54.88269 26000 -3057.4159 -3057.4159 -3143.461 -3143.461 333.00318 333.00318 135396.55 135396.55 -8.5784018 -8.5784018 Loop time of 11.0539 on 1 procs for 1000 steps with 2000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.465 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.30 Neigh | 0.056281 | 0.056281 | 0.056281 | 0.0 | 0.51 Comm | 0.037528 | 0.037528 | 0.037528 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.082181 | 0.082181 | 0.082181 | 0.0 | 0.74 Other | | 0.0123 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465998 ave 465998 max 465998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465998 Ave neighs/atom = 232.999 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.078909219157, Press = 0.818575107125353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3057.4159 -3057.4159 -3143.461 -3143.461 333.00318 333.00318 135396.55 135396.55 -8.5784018 -8.5784018 27000 -3059.1769 -3059.1769 -3143.9716 -3143.9716 328.16431 328.16431 135675.52 135675.52 -184.59257 -184.59257 Loop time of 11.207 on 1 procs for 1000 steps with 2000 atoms Performance: 7.709 ns/day, 3.113 hours/ns, 89.230 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.998 | 10.998 | 10.998 | 0.0 | 98.13 Neigh | 0.058149 | 0.058149 | 0.058149 | 0.0 | 0.52 Comm | 0.057162 | 0.057162 | 0.057162 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081826 | 0.081826 | 0.081826 | 0.0 | 0.73 Other | | 0.01195 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466874 ave 466874 max 466874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466874 Ave neighs/atom = 233.437 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164186280923, Press = 0.901948483350384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3059.1769 -3059.1769 -3143.9716 -3143.9716 328.16431 328.16431 135675.52 135675.52 -184.59257 -184.59257 28000 -3055.2283 -3055.2283 -3145.0675 -3145.0675 347.68681 347.68681 135867.54 135867.54 -286.12954 -286.12954 Loop time of 11.8751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.276 ns/day, 3.299 hours/ns, 84.210 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.626 | 11.626 | 11.626 | 0.0 | 97.90 Neigh | 0.086698 | 0.086698 | 0.086698 | 0.0 | 0.73 Comm | 0.037495 | 0.037495 | 0.037495 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.113 | 0.113 | 0.113 | 0.0 | 0.95 Other | | 0.01228 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6347 ave 6347 max 6347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465562 ave 465562 max 465562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465562 Ave neighs/atom = 232.781 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255849469869, Press = 0.812376585541695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3055.2283 -3055.2283 -3145.0675 -3145.0675 347.68681 347.68681 135867.54 135867.54 -286.12954 -286.12954 29000 -3056.4017 -3056.4017 -3141.0579 -3141.0579 327.62845 327.62845 135714.82 135714.82 -155.19629 -155.19629 Loop time of 12.0341 on 1 procs for 1000 steps with 2000 atoms Performance: 7.180 ns/day, 3.343 hours/ns, 83.097 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.81 | 11.81 | 11.81 | 0.0 | 98.13 Neigh | 0.093369 | 0.093369 | 0.093369 | 0.0 | 0.78 Comm | 0.037306 | 0.037306 | 0.037306 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08173 | 0.08173 | 0.08173 | 0.0 | 0.68 Other | | 0.01213 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6258 max 6258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461540 ave 461540 max 461540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461540 Ave neighs/atom = 230.77 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.340629543272, Press = 0.55841702016516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3056.4017 -3056.4017 -3141.0579 -3141.0579 327.62845 327.62845 135714.82 135714.82 -155.19629 -155.19629 30000 -3056.8821 -3056.8821 -3141.3812 -3141.3812 327.01999 327.01999 135650.82 135650.82 -142.64915 -142.64915 Loop time of 12.285 on 1 procs for 1000 steps with 2000 atoms Performance: 7.033 ns/day, 3.412 hours/ns, 81.400 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 97.82 Neigh | 0.096025 | 0.096025 | 0.096025 | 0.0 | 0.78 Comm | 0.05744 | 0.05744 | 0.05744 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10246 | 0.10246 | 0.10246 | 0.0 | 0.83 Other | | 0.01229 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465384 ave 465384 max 465384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465384 Ave neighs/atom = 232.692 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29899445789, Press = 0.50356989661969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3056.8821 -3056.8821 -3141.3812 -3141.3812 327.01999 327.01999 135650.82 135650.82 -142.64915 -142.64915 31000 -3057.8048 -3057.8048 -3143.5357 -3143.5357 331.78775 331.78775 135781.14 135781.14 -250.27031 -250.27031 Loop time of 12.1498 on 1 procs for 1000 steps with 2000 atoms Performance: 7.111 ns/day, 3.375 hours/ns, 82.306 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.898 | 11.898 | 11.898 | 0.0 | 97.92 Neigh | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.83 Comm | 0.057308 | 0.057308 | 0.057308 | 0.0 | 0.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.082129 | 0.082129 | 0.082129 | 0.0 | 0.68 Other | | 0.0123 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213 ave 6213 max 6213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462690 ave 462690 max 462690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462690 Ave neighs/atom = 231.345 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356494423958, Press = 0.286654024061601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3057.8048 -3057.8048 -3143.5357 -3143.5357 331.78775 331.78775 135781.14 135781.14 -250.27031 -250.27031 32000 -3057.0833 -3057.0833 -3142.9085 -3142.9085 332.15234 332.15234 135726.31 135726.31 -204.45584 -204.45584 Loop time of 11.6102 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.132 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.379 | 11.379 | 11.379 | 0.0 | 98.01 Neigh | 0.094692 | 0.094692 | 0.094692 | 0.0 | 0.82 Comm | 0.037773 | 0.037773 | 0.037773 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085789 | 0.085789 | 0.085789 | 0.0 | 0.74 Other | | 0.01238 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6255 ave 6255 max 6255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462060 ave 462060 max 462060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462060 Ave neighs/atom = 231.03 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.305087513087, Press = 0.290862667746251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3057.0833 -3057.0833 -3142.9085 -3142.9085 332.15234 332.15234 135726.31 135726.31 -204.45584 -204.45584 33000 -3055.0781 -3055.0781 -3143.5319 -3143.5319 342.3252 342.3252 135882.41 135882.41 -277.95772 -277.95772 Loop time of 11.8585 on 1 procs for 1000 steps with 2000 atoms Performance: 7.286 ns/day, 3.294 hours/ns, 84.327 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 98.02 Neigh | 0.063112 | 0.063112 | 0.063112 | 0.0 | 0.53 Comm | 0.077465 | 0.077465 | 0.077465 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081884 | 0.081884 | 0.081884 | 0.0 | 0.69 Other | | 0.01214 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6294 ave 6294 max 6294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465834 ave 465834 max 465834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465834 Ave neighs/atom = 232.917 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.321391146083, Press = 0.248571387171277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3055.0781 -3055.0781 -3143.5319 -3143.5319 342.3252 342.3252 135882.41 135882.41 -277.95772 -277.95772 34000 -3057.1785 -3057.1785 -3143.0985 -3143.0985 332.51948 332.51948 135712.3 135712.3 -198.61307 -198.61307 Loop time of 12.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 7.054 ns/day, 3.402 hours/ns, 81.644 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.951 | 11.951 | 11.951 | 0.0 | 97.57 Neigh | 0.093088 | 0.093088 | 0.093088 | 0.0 | 0.76 Comm | 0.037595 | 0.037595 | 0.037595 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13414 | 0.13414 | 0.13414 | 0.0 | 1.10 Other | | 0.03225 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461896 ave 461896 max 461896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461896 Ave neighs/atom = 230.948 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.315909421389, Press = 0.244907072403989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3057.1785 -3057.1785 -3143.0985 -3143.0985 332.51948 332.51948 135712.3 135712.3 -198.61307 -198.61307 35000 -3058.0483 -3058.0483 -3145.4704 -3145.4704 338.33263 338.33263 135570.01 135570.01 -131.44883 -131.44883 Loop time of 12.2948 on 1 procs for 1000 steps with 2000 atoms Performance: 7.027 ns/day, 3.415 hours/ns, 81.335 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.013 | 12.013 | 12.013 | 0.0 | 97.71 Neigh | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.88 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 1.00 Other | | 0.01249 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6297 ave 6297 max 6297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464302 ave 464302 max 464302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464302 Ave neighs/atom = 232.151 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371078887209, Press = 0.0945327809695232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3058.0483 -3058.0483 -3145.4704 -3145.4704 338.33263 338.33263 135570.01 135570.01 -131.44883 -131.44883 36000 -3056.6877 -3056.6877 -3142.813 -3142.813 333.31394 333.31394 135497.23 135497.23 -59.656781 -59.656781 Loop time of 10.4217 on 1 procs for 1000 steps with 2000 atoms Performance: 8.290 ns/day, 2.895 hours/ns, 95.954 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.206 | 10.206 | 10.206 | 0.0 | 97.93 Neigh | 0.062312 | 0.062312 | 0.062312 | 0.0 | 0.60 Comm | 0.05817 | 0.05817 | 0.05817 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083067 | 0.083067 | 0.083067 | 0.0 | 0.80 Other | | 0.0124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6266 ave 6266 max 6266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463580 ave 463580 max 463580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463580 Ave neighs/atom = 231.79 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 135351.436537946 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0